REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2d7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRPK TGFQMWLEEN RSNILSDNPD FSDEADIIKE GMIRFRVLST DATA SEQUENCE EERKVWANKA KGETASEGTE AKKRKSGPSS G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 2.620 118.318 115.700 -0.003 0.000 2.614 2 S HA 0.249 4.717 4.470 -0.005 0.000 0.288 2 S C -0.749 173.849 174.600 -0.003 0.000 1.137 2 S CA -0.298 57.900 58.200 -0.004 0.000 0.992 2 S CB 2.105 65.303 63.200 -0.004 0.000 1.026 2 S HN -0.112 8.196 8.310 -0.003 0.000 0.486 3 S N 3.790 119.487 115.700 -0.004 0.000 2.503 3 S HA 0.289 4.757 4.470 -0.002 0.000 0.301 3 S C -0.243 174.354 174.600 -0.004 0.000 1.087 3 S CA 0.052 58.250 58.200 -0.003 0.000 1.042 3 S CB 0.335 63.533 63.200 -0.003 0.000 1.043 3 S HN 0.259 8.566 8.310 -0.005 0.000 0.489 4 G N 2.383 111.181 108.800 -0.002 0.000 2.393 4 G HA2 0.010 3.967 3.960 -0.004 0.000 0.264 4 G HA3 0.010 3.967 3.960 -0.004 0.000 0.264 4 G C -2.379 172.521 174.900 -0.001 0.000 1.221 4 G CA -0.090 45.008 45.100 -0.003 0.000 0.912 4 G HN 0.129 8.419 8.290 -0.001 0.000 0.483 5 S N -0.708 114.991 115.700 -0.001 0.000 2.540 5 S HA 0.259 4.731 4.470 0.003 0.000 0.275 5 S C -0.983 173.617 174.600 0.001 0.000 1.123 5 S CA -0.400 57.801 58.200 0.001 0.000 0.907 5 S CB 1.945 65.146 63.200 0.001 0.000 1.081 5 S HN -0.112 8.196 8.310 -0.003 0.000 0.476 6 S N 1.895 117.597 115.700 0.003 0.000 2.520 6 S HA 0.071 4.542 4.470 0.001 0.000 0.324 6 S C 0.848 175.451 174.600 0.004 0.000 1.069 6 S CA -0.643 57.558 58.200 0.003 0.000 1.121 6 S CB 0.233 63.435 63.200 0.003 0.000 0.971 6 S HN 0.221 8.533 8.310 0.004 0.000 0.463 7 G N 3.790 112.592 108.800 0.003 0.000 2.449 7 G HA2 -0.412 3.551 3.960 0.004 0.000 0.304 7 G HA3 -0.412 3.551 3.960 0.005 0.000 0.304 7 G C -0.349 174.555 174.900 0.008 0.000 0.962 7 G CA 0.865 45.968 45.100 0.005 0.000 0.943 7 G HN 0.375 8.666 8.290 0.002 0.000 0.514 8 R N 0.239 120.744 120.500 0.008 0.000 2.532 8 R HA 0.200 4.548 4.340 0.013 0.000 0.272 8 R C -0.810 175.499 176.300 0.015 0.000 1.032 8 R CA -2.291 53.816 56.100 0.012 0.000 1.089 8 R CB 0.455 30.762 30.300 0.012 0.000 1.098 8 R HN -0.266 7.990 8.270 0.006 0.017 0.526 9 P HA 0.058 4.492 4.420 0.024 0.000 0.288 9 P C -0.977 176.341 177.300 0.029 0.000 1.291 9 P CA -0.423 62.692 63.100 0.026 0.000 0.766 9 P CB 0.657 32.376 31.700 0.031 0.000 1.242 10 K N -1.157 119.266 120.400 0.038 0.000 2.208 10 K HA 0.320 4.656 4.320 0.028 0.000 0.247 10 K C -0.951 175.689 176.600 0.067 0.000 0.953 10 K CA -1.042 55.271 56.287 0.042 0.000 0.837 10 K CB 2.330 34.856 32.500 0.043 0.000 1.131 10 K HN 0.311 8.587 8.250 0.043 0.000 0.431 11 T N -3.268 111.328 114.554 0.070 0.000 2.940 11 T HA 0.219 4.641 4.350 0.120 0.000 0.288 11 T C 1.349 176.140 174.700 0.152 0.000 1.045 11 T CA -2.971 59.194 62.100 0.108 0.000 1.018 11 T CB 3.489 72.415 68.868 0.096 0.000 1.151 11 T HN -0.132 8.134 8.240 0.043 0.000 0.529 12 G N 0.774 109.725 108.800 0.251 0.000 2.475 12 G HA2 -0.263 4.137 3.960 0.488 0.000 0.220 12 G HA3 -0.263 4.074 3.960 0.628 0.000 0.220 12 G C 0.834 175.870 174.900 0.226 0.000 1.125 12 G CA 2.102 47.465 45.100 0.439 0.000 0.755 12 G HN 0.634 9.070 8.290 0.243 0.000 0.565 13 F N 2.288 121.974 119.950 -0.440 0.000 2.259 13 F HA -0.256 3.138 4.527 -1.888 0.000 0.298 13 F C 1.333 176.922 175.800 -0.351 0.000 1.088 13 F CA 1.455 58.861 58.000 -0.990 0.000 1.358 13 F CB 0.047 38.491 39.000 -0.927 0.000 1.040 13 F HN -0.725 7.567 8.300 0.017 0.019 0.505 14 Q N -1.423 118.239 119.800 -0.229 0.000 2.167 14 Q HA -0.339 3.768 4.340 -0.387 0.000 0.202 14 Q C 2.617 178.510 176.000 -0.179 0.000 0.970 14 Q CA 3.061 58.722 55.803 -0.237 0.000 0.855 14 Q CB -0.105 28.578 28.738 -0.091 0.000 0.911 14 Q HN -0.627 7.481 8.270 -0.067 0.122 0.438 15 M N -0.788 118.778 119.600 -0.057 0.000 2.160 15 M HA -0.208 4.276 4.480 0.006 0.000 0.264 15 M C 1.996 178.133 176.300 -0.271 0.000 1.073 15 M CA 2.479 57.784 55.300 0.008 0.000 1.142 15 M CB -0.095 32.700 32.600 0.325 0.000 1.358 15 M HN -0.371 7.817 8.290 0.012 0.109 0.422 16 W N 0.333 121.214 121.300 -0.699 0.000 2.379 16 W HA -0.355 3.317 4.660 -1.646 0.000 0.307 16 W C 1.735 177.913 176.519 -0.568 0.000 1.200 16 W CA 3.870 60.580 57.345 -1.059 0.000 1.297 16 W CB 0.256 29.176 29.460 -0.900 0.000 1.140 16 W HN -0.098 8.007 8.180 -0.125 0.000 0.507 17 L N -0.684 120.407 121.223 -0.221 0.000 2.043 17 L HA -0.440 3.664 4.340 -0.394 0.000 0.212 17 L C 1.396 177.974 176.870 -0.488 0.000 1.075 17 L CA 3.783 58.358 54.840 -0.442 0.000 0.752 17 L CB -0.172 41.357 42.059 -0.882 0.000 0.891 17 L HN 0.376 8.379 8.230 -0.188 0.114 0.432 18 E N -4.404 115.559 120.200 -0.394 0.000 2.427 18 E HA -0.240 3.957 4.350 -0.255 0.000 0.196 18 E C 1.639 178.069 176.600 -0.282 0.000 1.028 18 E CA 2.467 58.698 56.400 -0.281 0.000 0.864 18 E CB -0.471 29.115 29.700 -0.190 0.000 0.813 18 E HN -0.383 7.745 8.360 -0.378 0.006 0.514 19 E N -2.312 117.644 120.200 -0.407 0.000 2.460 19 E HA 0.013 4.238 4.350 -0.208 0.000 0.200 19 E C 1.104 177.411 176.600 -0.488 0.000 1.011 19 E CA 0.733 56.922 56.400 -0.353 0.000 0.912 19 E CB 0.544 30.073 29.700 -0.285 0.000 0.953 19 E HN -0.222 7.619 8.360 -0.527 0.204 0.494 20 N N -1.516 116.708 118.700 -0.793 0.000 2.332 20 N HA 0.165 4.557 4.740 -0.579 0.000 0.190 20 N C 0.892 176.093 175.510 -0.514 0.000 1.117 20 N CA 1.588 54.130 53.050 -0.847 0.000 0.883 20 N CB 2.284 39.678 38.487 -1.822 0.000 1.089 20 N HN 0.205 7.874 8.380 -0.869 0.190 0.480 21 R N 0.098 120.337 120.500 -0.436 0.000 2.134 21 R HA -0.502 3.738 4.340 -0.165 0.000 0.248 21 R C 1.531 177.742 176.300 -0.148 0.000 1.143 21 R CA 4.104 60.070 56.100 -0.223 0.000 0.957 21 R CB -0.768 29.423 30.300 -0.181 0.000 0.867 21 R HN 0.397 8.250 8.270 -0.518 0.106 0.441 22 S N -0.826 114.778 115.700 -0.159 0.000 2.399 22 S HA -0.263 4.158 4.470 -0.082 0.000 0.231 22 S C 1.798 176.336 174.600 -0.104 0.000 1.022 22 S CA 3.121 61.256 58.200 -0.109 0.000 0.983 22 S CB -0.733 62.407 63.200 -0.100 0.000 0.803 22 S HN 0.220 8.408 8.310 -0.197 0.004 0.480 23 N N 2.602 121.220 118.700 -0.136 0.000 2.300 23 N HA -0.113 4.579 4.740 -0.081 0.000 0.179 23 N C 2.406 177.861 175.510 -0.091 0.000 1.016 23 N CA 2.684 55.671 53.050 -0.105 0.000 0.876 23 N CB 0.161 38.579 38.487 -0.115 0.000 0.979 23 N HN -0.028 8.094 8.380 -0.190 0.144 0.432 24 I N 0.345 120.856 120.570 -0.098 0.000 2.315 24 I HA -0.419 3.715 4.170 -0.060 0.000 0.248 24 I C 1.523 177.547 176.117 -0.154 0.000 1.117 24 I CA 3.747 65.001 61.300 -0.076 0.000 1.404 24 I CB -0.143 37.870 38.000 0.021 0.000 1.071 24 I HN 0.075 8.080 8.210 -0.130 0.127 0.419 25 L N -1.616 119.540 121.223 -0.111 0.000 2.044 25 L HA -0.179 4.258 4.340 -0.195 -0.213 0.205 25 L C 1.640 178.438 176.870 -0.121 0.000 1.075 25 L CA 2.360 57.127 54.840 -0.122 0.000 0.747 25 L CB -0.011 42.018 42.059 -0.049 0.000 0.903 25 L HN -0.380 7.802 8.230 -0.080 0.000 0.435 26 S N -2.469 113.178 115.700 -0.088 0.000 2.413 26 S HA -0.297 4.137 4.470 -0.060 0.000 0.237 26 S C 0.940 175.491 174.600 -0.081 0.000 1.044 26 S CA 2.861 61.019 58.200 -0.071 0.000 1.024 26 S CB 0.297 63.463 63.200 -0.057 0.000 0.829 26 S HN -0.566 7.695 8.310 -0.082 0.000 0.475 27 D N -1.098 119.238 120.400 -0.107 0.000 2.262 27 D HA 0.037 4.629 4.640 -0.080 0.000 0.212 27 D C -0.352 175.851 176.300 -0.161 0.000 0.964 27 D CA 0.882 54.816 54.000 -0.110 0.000 0.875 27 D CB 1.379 42.122 40.800 -0.094 0.000 0.996 27 D HN -0.480 7.785 8.370 -0.119 0.033 0.497 28 N N -1.039 117.501 118.700 -0.267 0.000 2.746 28 N HA 0.495 5.084 4.740 -0.252 0.000 0.250 28 N C -1.720 173.578 175.510 -0.353 0.000 1.146 28 N CA -2.066 50.753 53.050 -0.385 0.000 0.828 28 N CB 1.450 39.497 38.487 -0.733 0.000 1.158 28 N HN -0.228 7.910 8.380 -0.276 0.077 0.519 29 P HA -0.073 4.309 4.420 -0.064 0.000 0.226 29 P C -0.168 177.128 177.300 -0.007 0.000 1.153 29 P CA 1.228 64.284 63.100 -0.073 0.000 0.777 29 P CB 0.195 31.869 31.700 -0.045 0.000 0.794 30 D N -2.827 117.569 120.400 -0.007 0.000 2.190 30 D HA -0.229 4.459 4.640 0.079 0.000 0.200 30 D C 0.202 176.666 176.300 0.273 0.000 0.992 30 D CA 2.759 56.826 54.000 0.112 0.000 0.854 30 D CB -0.167 40.710 40.800 0.128 0.000 0.936 30 D HN 0.179 8.450 8.370 -0.082 0.049 0.462 31 F N -0.553 119.397 119.950 -0.000 0.000 2.538 31 F HA -0.129 4.399 4.527 0.002 0.000 0.382 31 F C 0.043 175.839 175.800 -0.007 0.000 1.069 31 F CA -0.251 57.748 58.000 -0.001 0.000 1.138 31 F CB -1.518 37.481 39.000 -0.002 0.000 1.068 31 F HN -0.826 7.563 8.300 0.184 0.021 0.556 32 S N 1.320 117.104 115.700 0.140 0.000 2.578 32 S HA 0.035 4.549 4.470 0.074 0.000 0.228 32 S C -0.984 173.631 174.600 0.025 0.000 1.022 32 S CA 0.301 58.541 58.200 0.068 0.000 0.967 32 S CB 1.767 64.996 63.200 0.047 0.000 0.914 32 S HN 0.135 8.507 8.310 0.104 0.000 0.515 33 D N 0.410 120.806 120.400 -0.007 0.000 2.575 33 D HA 0.207 4.833 4.640 -0.022 0.000 0.236 33 D C -0.377 175.883 176.300 -0.067 0.000 1.075 33 D CA -0.834 53.143 54.000 -0.038 0.000 0.860 33 D CB 2.153 42.922 40.800 -0.051 0.000 1.475 33 D HN -0.555 7.806 8.370 -0.016 0.000 0.474 34 E N 4.193 124.362 120.200 -0.052 0.000 2.160 34 E HA -0.359 3.961 4.350 -0.049 0.000 0.195 34 E C 0.912 177.463 176.600 -0.081 0.000 0.991 34 E CA 2.998 59.363 56.400 -0.058 0.000 0.810 34 E CB 0.201 29.871 29.700 -0.050 0.000 0.742 34 E HN 0.630 8.966 8.360 -0.040 0.000 0.466 35 A N -1.828 120.942 122.820 -0.084 0.000 1.948 35 A HA -0.300 3.986 4.320 -0.057 0.000 0.220 35 A C 1.898 179.388 177.584 -0.157 0.000 1.177 35 A CA 3.296 55.280 52.037 -0.089 0.000 0.636 35 A CB -0.824 18.131 19.000 -0.075 0.000 0.815 35 A HN -0.473 7.857 8.150 -0.072 -0.224 0.449 36 D N -1.889 118.346 120.400 -0.275 0.000 2.249 36 D HA -0.076 4.301 4.640 -0.439 0.000 0.205 36 D C 2.027 177.877 176.300 -0.751 0.000 0.962 36 D CA 2.454 56.111 54.000 -0.572 0.000 0.860 36 D CB 0.420 40.756 40.800 -0.773 0.000 0.955 36 D HN -0.572 7.543 8.370 -0.231 0.117 0.505 37 I N -0.128 120.221 120.570 -0.370 0.000 2.500 37 I HA -0.445 3.800 4.170 0.124 0.000 0.252 37 I C 1.672 177.828 176.117 0.065 0.000 1.142 37 I CA 3.405 64.682 61.300 -0.039 0.000 1.451 37 I CB 0.046 38.083 38.000 0.061 0.000 1.093 37 I HN -0.745 7.170 8.210 -0.259 0.140 0.430 38 I N 0.308 120.896 120.570 0.030 0.000 2.202 38 I HA -0.625 3.697 4.170 0.254 0.000 0.242 38 I C 1.264 177.507 176.117 0.209 0.000 1.091 38 I CA 4.665 66.069 61.300 0.173 0.000 1.368 38 I CB -0.409 37.673 38.000 0.135 0.000 1.058 38 I HN 0.492 8.677 8.210 -0.043 0.000 0.410 39 K N -1.384 119.054 120.400 0.062 0.000 2.160 39 K HA -0.363 3.981 4.320 0.040 0.000 0.206 39 K C 1.734 178.397 176.600 0.104 0.000 1.047 39 K CA 2.999 59.311 56.287 0.042 0.000 0.930 39 K CB -0.640 31.841 32.500 -0.032 0.000 0.720 39 K HN -0.679 7.563 8.250 -0.013 0.000 0.450 40 E N -0.795 119.508 120.200 0.172 0.000 2.102 40 E HA -0.084 4.399 4.350 0.222 0.000 0.190 40 E C 2.136 178.944 176.600 0.347 0.000 0.971 40 E CA 1.381 57.947 56.400 0.276 0.000 0.821 40 E CB -0.026 29.948 29.700 0.457 0.000 0.777 40 E HN -0.745 7.566 8.360 0.128 0.125 0.460 41 G N -0.866 108.210 108.800 0.461 0.000 2.450 41 G HA2 -0.327 4.219 3.960 0.977 0.000 0.220 41 G HA3 -0.327 4.160 3.960 0.879 0.000 0.220 41 G C 1.649 176.894 174.900 0.574 0.000 1.130 41 G CA 2.222 47.791 45.100 0.782 0.000 0.760 41 G HN 0.113 8.568 8.290 0.390 0.069 0.557 42 M N 0.593 120.346 119.600 0.256 0.000 2.319 42 M HA -0.317 3.870 4.480 -0.489 0.000 0.265 42 M C 2.095 178.360 176.300 -0.058 0.000 1.068 42 M CA 3.611 58.807 55.300 -0.174 0.000 1.118 42 M CB -0.022 32.416 32.600 -0.269 0.000 1.395 42 M HN -0.139 8.316 8.290 0.311 0.022 0.435 43 I N -0.617 119.979 120.570 0.044 0.000 2.315 43 I HA -0.468 3.700 4.170 -0.004 0.000 0.248 43 I C 1.792 177.920 176.117 0.018 0.000 1.117 43 I CA 3.208 64.528 61.300 0.034 0.000 1.404 43 I CB -0.444 37.604 38.000 0.080 0.000 1.071 43 I HN -0.425 7.715 8.210 0.115 0.139 0.419 44 R N -2.655 117.880 120.500 0.059 0.000 2.173 44 R HA -0.197 4.160 4.340 0.029 0.000 0.208 44 R C 1.240 177.362 176.300 -0.297 0.000 1.035 44 R CA 2.636 58.747 56.100 0.019 0.000 1.004 44 R CB 0.366 30.854 30.300 0.313 0.000 0.917 44 R HN -0.676 7.685 8.270 0.150 0.000 0.462 45 F N -1.885 117.661 119.950 -0.674 0.000 2.367 45 F HA -0.156 3.639 4.527 -1.220 0.000 0.298 45 F C 1.750 177.279 175.800 -0.452 0.000 1.094 45 F CA 1.922 59.396 58.000 -0.877 0.000 1.409 45 F CB 1.007 39.527 39.000 -0.801 0.000 1.064 45 F HN -0.163 7.923 8.300 -0.214 0.085 0.528 46 R N -0.550 119.820 120.500 -0.217 0.000 2.193 46 R HA -0.130 4.091 4.340 -0.199 0.000 0.213 46 R C 0.531 176.718 176.300 -0.188 0.000 1.055 46 R CA 2.799 58.789 56.100 -0.183 0.000 0.995 46 R CB -0.042 30.193 30.300 -0.108 0.000 0.893 46 R HN -0.083 8.074 8.270 -0.148 0.024 0.459 47 V N -6.472 113.335 119.914 -0.179 0.000 3.542 47 V HA 0.166 4.222 4.120 -0.107 0.000 0.296 47 V C -0.480 175.527 176.094 -0.145 0.000 1.364 47 V CA -2.414 59.811 62.300 -0.124 0.000 1.118 47 V CB -0.702 31.083 31.823 -0.063 0.000 0.972 47 V HN -0.634 7.302 8.190 -0.189 0.141 0.430 48 L N -0.340 120.728 121.223 -0.258 0.000 2.483 48 L HA -0.294 3.964 4.340 -0.137 0.000 0.277 48 L C 0.553 177.338 176.870 -0.141 0.000 1.248 48 L CA 0.559 55.259 54.840 -0.234 0.000 0.825 48 L CB 0.474 42.260 42.059 -0.455 0.000 1.096 48 L HN -0.962 6.862 8.230 -0.366 0.186 0.512 49 S N -0.574 115.087 115.700 -0.066 0.000 2.549 49 S HA -0.071 4.374 4.470 -0.042 0.000 0.283 49 S C 1.528 176.092 174.600 -0.060 0.000 1.320 49 S CA -0.050 58.125 58.200 -0.042 0.000 1.058 49 S CB 1.057 64.255 63.200 -0.004 0.000 0.882 49 S HN -0.020 8.586 8.310 -0.026 -0.312 0.498 50 T N 7.521 122.043 114.554 -0.054 0.000 2.792 50 T HA -0.362 3.948 4.350 -0.067 0.000 0.268 50 T C 1.416 176.090 174.700 -0.043 0.000 1.059 50 T CA 4.272 66.341 62.100 -0.052 0.000 1.136 50 T CB -0.131 68.715 68.868 -0.037 0.000 0.846 50 T HN 0.527 8.740 8.240 -0.045 0.000 0.489 51 E N -0.227 119.952 120.200 -0.035 0.000 2.075 51 E HA -0.090 4.240 4.350 -0.033 0.000 0.190 51 E C 1.996 178.574 176.600 -0.037 0.000 0.969 51 E CA 2.699 59.078 56.400 -0.034 0.000 0.815 51 E CB -0.198 29.482 29.700 -0.032 0.000 0.776 51 E HN -0.706 7.584 8.360 -0.031 0.051 0.457 52 E N 0.358 120.549 120.200 -0.016 0.000 2.097 52 E HA -0.381 3.941 4.350 -0.048 0.000 0.196 52 E C 2.499 179.165 176.600 0.110 0.000 1.000 52 E CA 3.319 59.748 56.400 0.047 0.000 0.804 52 E CB -0.463 29.331 29.700 0.157 0.000 0.740 52 E HN -0.622 7.654 8.360 -0.012 0.077 0.454 53 R N -2.074 118.407 120.500 -0.032 0.000 2.096 53 R HA -0.437 3.767 4.340 -0.226 0.000 0.229 53 R C 2.119 178.450 176.300 0.052 0.000 1.134 53 R CA 3.822 59.861 56.100 -0.101 0.000 0.917 53 R CB -0.154 30.029 30.300 -0.194 0.000 0.832 53 R HN 0.134 8.353 8.270 -0.076 0.006 0.430 54 K N -0.500 119.910 120.400 0.016 0.000 2.113 54 K HA -0.330 4.023 4.320 0.055 0.000 0.208 54 K C 2.563 179.190 176.600 0.046 0.000 1.047 54 K CA 2.711 59.019 56.287 0.035 0.000 0.928 54 K CB -0.616 31.887 32.500 0.005 0.000 0.716 54 K HN -0.724 7.515 8.250 -0.018 0.000 0.446 55 V N 0.249 120.164 119.914 0.002 0.000 2.223 55 V HA -0.441 3.643 4.120 -0.061 0.000 0.244 55 V C 1.784 177.876 176.094 -0.003 0.000 1.045 55 V CA 4.490 66.746 62.300 -0.073 0.000 1.000 55 V CB -0.352 31.335 31.823 -0.227 0.000 0.635 55 V HN -0.010 8.158 8.190 -0.012 0.015 0.445 56 W N -2.002 119.370 121.300 0.119 0.000 2.331 56 W HA -0.487 4.287 4.660 0.190 0.000 0.291 56 W C 1.919 178.556 176.519 0.197 0.000 1.214 56 W CA 3.659 61.127 57.345 0.206 0.000 1.228 56 W CB -0.535 29.137 29.460 0.353 0.000 1.135 56 W HN 0.243 8.367 8.180 0.082 0.106 0.537 57 A N -3.427 119.621 122.820 0.381 0.000 2.014 57 A HA -0.253 4.332 4.320 0.310 -0.079 0.218 57 A C 1.723 179.413 177.584 0.176 0.000 1.163 57 A CA 2.673 54.873 52.037 0.271 0.000 0.652 57 A CB -0.827 18.299 19.000 0.210 0.000 0.808 57 A HN 0.150 8.395 8.150 0.333 0.104 0.449 58 N N -3.283 115.497 118.700 0.133 0.000 2.415 58 N HA -0.086 4.700 4.740 0.077 0.000 0.176 58 N C 1.563 177.121 175.510 0.079 0.000 1.042 58 N CA 2.027 55.125 53.050 0.079 0.000 0.902 58 N CB 0.519 39.028 38.487 0.036 0.000 0.986 58 N HN 0.032 8.318 8.380 0.132 0.173 0.447 59 K N 0.912 121.376 120.400 0.108 0.000 2.007 59 K HA -0.194 4.160 4.320 0.056 0.000 0.206 59 K C 2.386 179.070 176.600 0.139 0.000 1.047 59 K CA 3.088 59.440 56.287 0.108 0.000 0.937 59 K CB 0.024 32.604 32.500 0.134 0.000 0.718 59 K HN -0.143 8.085 8.250 0.140 0.106 0.438 60 A N -1.978 120.956 122.820 0.191 0.000 1.978 60 A HA -0.239 4.167 4.320 0.144 0.000 0.220 60 A C 1.581 179.226 177.584 0.103 0.000 1.170 60 A CA 2.662 54.790 52.037 0.152 0.000 0.636 60 A CB -0.873 18.228 19.000 0.167 0.000 0.810 60 A HN -0.479 7.822 8.150 0.253 0.000 0.448 61 K N -4.515 115.942 120.400 0.096 0.000 2.020 61 K HA -0.351 4.008 4.320 0.066 0.000 0.212 61 K C 0.796 177.429 176.600 0.054 0.000 1.050 61 K CA 2.527 58.856 56.287 0.069 0.000 0.929 61 K CB 0.212 32.749 32.500 0.062 0.000 0.714 61 K HN -0.369 7.924 8.250 0.113 0.024 0.443 62 G N -3.537 105.294 108.800 0.052 0.000 2.796 62 G HA2 -0.182 3.804 3.960 0.043 0.000 0.198 62 G HA3 -0.182 3.799 3.960 0.036 0.000 0.198 62 G C -2.178 172.740 174.900 0.031 0.000 1.062 62 G CA -0.365 44.760 45.100 0.040 0.000 0.752 62 G HN -0.506 7.819 8.290 0.058 0.000 0.487 63 E N 0.927 121.144 120.200 0.028 0.000 2.351 63 E HA 0.010 4.370 4.350 0.017 0.000 0.255 63 E C -1.256 175.353 176.600 0.016 0.000 1.188 63 E CA -0.774 55.638 56.400 0.020 0.000 0.940 63 E CB 0.321 30.032 29.700 0.018 0.000 1.094 63 E HN -0.307 8.072 8.360 0.032 0.000 0.474 64 T N -1.999 112.560 114.554 0.009 0.000 3.795 64 T HA -0.377 3.973 4.350 -0.001 0.000 0.370 64 T C -1.453 173.245 174.700 -0.003 0.000 0.761 64 T CA 1.146 63.247 62.100 0.001 0.000 1.923 64 T CB -1.592 67.276 68.868 -0.000 0.000 1.795 64 T HN 0.225 8.470 8.240 0.008 0.000 0.762 65 A N -0.533 122.288 122.820 0.002 0.000 2.437 65 A HA 0.343 4.657 4.320 -0.011 0.000 0.288 65 A C -0.700 176.884 177.584 -0.002 0.000 1.201 65 A CA -1.324 50.713 52.037 -0.000 0.000 0.795 65 A CB 1.979 20.987 19.000 0.014 0.000 1.359 65 A HN -0.360 7.789 8.150 0.005 0.004 0.435 66 S N -1.013 114.686 115.700 -0.002 0.000 2.359 66 S HA -0.208 4.259 4.470 -0.005 0.000 0.224 66 S C 0.405 175.007 174.600 0.004 0.000 1.035 66 S CA 1.675 59.874 58.200 -0.001 0.000 1.018 66 S CB 0.303 63.503 63.200 -0.000 0.000 0.876 66 S HN 0.121 8.429 8.310 -0.002 0.000 0.448 67 E N 1.122 121.327 120.200 0.009 0.000 2.175 67 E HA 0.180 4.534 4.350 0.007 0.000 0.278 67 E C -0.764 175.843 176.600 0.011 0.000 0.969 67 E CA -0.488 55.918 56.400 0.010 0.000 0.796 67 E CB 0.967 30.674 29.700 0.012 0.000 1.104 67 E HN -0.319 8.048 8.360 0.011 0.000 0.395 68 G N 2.345 111.150 108.800 0.009 0.000 2.820 68 G HA2 0.148 4.115 3.960 0.011 0.000 0.291 68 G HA3 0.148 4.112 3.960 0.007 0.000 0.291 68 G C -1.166 173.740 174.900 0.009 0.000 1.323 68 G CA -0.483 44.622 45.100 0.009 0.000 1.055 68 G HN 0.187 8.481 8.290 0.007 0.000 0.520 69 T N 0.153 114.713 114.554 0.009 0.000 2.885 69 T HA 0.191 4.546 4.350 0.009 0.000 0.285 69 T C -0.813 173.892 174.700 0.007 0.000 1.019 69 T CA -0.438 61.667 62.100 0.009 0.000 1.010 69 T CB 0.716 69.590 68.868 0.010 0.000 1.022 69 T HN -0.029 8.216 8.240 0.009 0.000 0.466 70 E N 6.090 126.294 120.200 0.006 0.000 2.210 70 E HA 0.163 4.517 4.350 0.005 0.000 0.266 70 E C -1.706 174.897 176.600 0.005 0.000 0.883 70 E CA -0.876 55.528 56.400 0.005 0.000 0.761 70 E CB 1.621 31.323 29.700 0.005 0.000 1.156 70 E HN 0.204 8.568 8.360 0.007 0.000 0.412 71 A N 3.705 126.528 122.820 0.005 0.000 2.310 71 A HA 0.223 4.546 4.320 0.005 0.000 0.304 71 A C -0.992 176.594 177.584 0.004 0.000 1.231 71 A CA -0.485 51.555 52.037 0.005 0.000 0.799 71 A CB 1.313 20.317 19.000 0.005 0.000 1.162 71 A HN 0.138 8.291 8.150 0.005 0.000 0.486 72 K N 3.093 123.496 120.400 0.004 0.000 2.322 72 K HA -0.040 4.281 4.320 0.003 0.000 0.283 72 K C 0.679 177.280 176.600 0.003 0.000 1.042 72 K CA -0.130 56.159 56.287 0.003 0.000 0.958 72 K CB 0.669 33.170 32.500 0.003 0.000 0.984 72 K HN 0.256 8.508 8.250 0.004 0.000 0.473 73 K N 1.963 122.365 120.400 0.003 0.000 3.096 73 K HA -0.439 3.882 4.320 0.003 0.000 0.266 73 K C -0.564 176.038 176.600 0.003 0.000 1.043 73 K CA 0.578 56.867 56.287 0.003 0.000 0.758 73 K CB -1.600 30.901 32.500 0.003 0.000 1.260 73 K HN 0.910 9.162 8.250 0.003 0.000 0.481 74 R N -7.067 113.436 120.500 0.003 0.000 3.358 74 R HA -0.456 3.886 4.340 0.004 0.000 0.248 74 R C -0.595 175.707 176.300 0.004 0.000 0.981 74 R CA 1.360 57.463 56.100 0.004 0.000 0.662 74 R CB -2.404 27.898 30.300 0.004 0.000 1.037 74 R HN 0.065 8.337 8.270 0.003 0.000 0.460 75 K N -0.675 119.727 120.400 0.004 0.000 2.102 75 K HA 0.004 4.326 4.320 0.004 0.000 0.244 75 K C 0.081 176.684 176.600 0.005 0.000 1.021 75 K CA -0.664 55.625 56.287 0.004 0.000 0.913 75 K CB 0.987 33.489 32.500 0.004 0.000 1.062 75 K HN -0.594 7.641 8.250 0.004 0.018 0.485 76 S N -1.195 114.508 115.700 0.005 0.000 2.616 76 S HA 0.018 4.491 4.470 0.006 0.000 0.277 76 S C 0.036 174.640 174.600 0.005 0.000 1.234 76 S CA -0.347 57.856 58.200 0.005 0.000 1.028 76 S CB 0.569 63.773 63.200 0.005 0.000 0.988 76 S HN 0.115 8.427 8.310 0.004 0.000 0.522 77 G N 1.843 110.647 108.800 0.006 0.000 2.664 77 G HA2 0.362 4.326 3.960 0.006 0.000 0.303 77 G HA3 0.362 4.326 3.960 0.006 0.000 0.303 77 G C -2.836 172.068 174.900 0.007 0.000 1.243 77 G CA 0.313 45.417 45.100 0.006 0.000 0.826 77 G HN 0.103 8.397 8.290 0.007 0.000 0.498 78 P HA -0.025 4.400 4.420 0.008 0.000 0.239 78 P C -0.763 176.543 177.300 0.011 0.000 1.184 78 P CA 0.351 63.456 63.100 0.009 0.000 0.760 78 P CB 0.394 32.099 31.700 0.008 0.000 0.884 79 S N -0.033 115.673 115.700 0.011 0.000 2.552 79 S HA 0.104 4.583 4.470 0.014 0.000 0.314 79 S C -0.933 173.673 174.600 0.012 0.000 1.099 79 S CA -0.972 57.236 58.200 0.012 0.000 1.070 79 S CB 1.955 65.162 63.200 0.012 0.000 0.998 79 S HN -0.423 7.800 8.310 0.009 0.093 0.474 80 S N 3.703 119.411 115.700 0.013 0.000 2.887 80 S HA -0.164 4.312 4.470 0.011 0.000 0.337 80 S C 0.541 175.147 174.600 0.011 0.000 1.209 80 S CA 0.991 59.198 58.200 0.012 0.000 1.186 80 S CB 0.236 63.444 63.200 0.014 0.000 0.925 80 S HN 0.295 8.614 8.310 0.014 0.000 0.522 81 G N 0.000 108.806 108.800 0.009 0.000 0.000 81 G HA2 0.000 nan 3.960 nan 0.000 0.000 81 G HA3 0.000 3.965 3.960 0.008 0.000 0.000 81 G CA 0.000 45.105 45.100 0.008 0.000 0.000 81 G HN 0.000 8.295 8.290 0.009 0.000 0.000